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Information card for entry 2232908
Preview
| Coordinates | 2232908.cif |
|---|---|
| Structure factors | 2232908.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetraaquabis{5-[4-(imidazol-1-yl-κ<i>N</i>^3^)phenyl]tetrazolido}manganese(II) |
|---|---|
| Formula | C20 H22 Mn N12 O4 |
| Calculated formula | C20 H22 Mn N12 O4 |
| SMILES | c1(ccc(cc1)c1[n-]nnn1)n1c[n](cc1)[Mn]([n]1cn(c2ccc(cc2)c2[n-]nnn2)cc1)([OH2])([OH2])([OH2])[OH2] |
| Title of publication | Tetraaquabis{5-[4-(imidazol-1-yl-κ<i>N</i>^3^)phenyl]tetrazolido}manganese(II) |
| Authors of publication | Cheng, Xiao-Chun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1757 |
| a | 8.415 ± 0.003 Å |
| b | 8.458 ± 0.003 Å |
| c | 8.722 ± 0.003 Å |
| α | 80.758 ± 0.005° |
| β | 75.88 ± 0.004° |
| γ | 88.791 ± 0.005° |
| Cell volume | 594.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0357 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232908.cif 2232908.hkl |
| 181251 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/29. |
2232908.cif 2232908.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232908.cif 2232908.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232908.cif 2232908.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232908.cif 2232908.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232908.cif 2232908.hkl |
| 31792 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232908 via cif-deposit CGI script. |
2232908.cif |
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Users of the data should acknowledge the original authors of the
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